Publication
Title
Structural and vibrational properties of amorphous from first-principles
Author
Abstract
The structural and vibrational properties of amorphous germanium oxide (a-GeO2) are investigated using first-principles calculations based on density functional theory. We first generate an a-GeO2 structure by first-principles molecular dynamics and analyze its structural properties. The vibrational spectra is then calculated within a density-functional approach. Both static and dynamic properties are in good agreement with experimental data. We next generate defects in our structure (oxygen vacancies with several density and charge states) and consider the most stable atomic configurations, focusing on the vibrational features of threefold coordinated O and divalent Ge centers.
Language
English
Source (journal)
Applied physics letters / American Institute of Physics. - New York, N.Y., 1962, currens
Publication
New York, N.Y. : American Institute of Physics, 2011
ISSN
0003-6951 [print]
1077-3118 [online]
Volume/pages
98:20(2011), p. 202110,1-202110,3
ISI
000290812100038
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 19.07.2011
Last edited 15.07.2017
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